REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ebe_1_A DATA FIRST_RESID 235 DATA SEQUENCE QYHVEKFSGL RIRKPRVSSS EMERKMNGRK LIRLAQLQNK IATEKLEEED DATA SEQUENCE WVTFGVIVKK ITPXXXXXXX TFSIWRLNDL KDLDKYISLF LFGDVHKEHW DATA SEQUENCE KTDQGTVIGL LNANPMKPKE GTDEVCLSVD NPQKVLLMGD AVDLGTCKAR DATA SEQUENCE KKNGDPCTQM VNLNDCEYCQ YHVQAQYKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 235 Q HA 0.000 nan 4.340 nan 0.000 0.214 235 Q C 0.000 175.512 176.000 -0.813 0.000 1.003 235 Q CA 0.000 55.452 55.803 -0.586 0.000 1.022 235 Q CB 0.000 28.294 28.738 -0.739 0.000 1.108 236 Y N 1.023 121.158 120.300 -0.276 0.000 2.446 236 Y HA 0.615 5.165 4.550 0.000 0.000 0.345 236 Y C -0.263 175.439 175.900 -0.331 0.000 0.984 236 Y CA -1.198 56.683 58.100 -0.366 0.000 1.058 236 Y CB 1.389 39.741 38.460 -0.180 0.000 1.220 236 Y HN 0.100 nan 8.280 nan 0.000 0.455 237 H N 1.005 120.155 119.070 0.133 0.000 2.463 237 H HA 0.303 4.859 4.556 -0.000 0.000 0.332 237 H C -0.625 174.721 175.328 0.029 0.000 1.127 237 H CA -1.068 55.011 56.048 0.050 0.000 1.238 237 H CB 1.828 31.601 29.762 0.018 0.000 1.478 237 H HN 0.393 nan 8.280 nan 0.000 0.499 238 V N 3.286 123.270 119.914 0.118 0.000 2.409 238 V HA -0.085 4.035 4.120 -0.000 0.000 0.270 238 V C 1.037 177.134 176.094 0.005 0.000 1.019 238 V CA 0.097 62.416 62.300 0.032 0.000 1.066 238 V CB -0.216 31.607 31.823 -0.001 0.000 1.021 238 V HN 0.639 nan 8.190 nan 0.000 0.476 239 E N 5.565 125.758 120.200 -0.011 0.000 2.417 239 E HA -0.031 4.319 4.350 -0.000 0.000 0.261 239 E C 1.195 177.719 176.600 -0.128 0.000 1.000 239 E CA -0.114 56.261 56.400 -0.042 0.000 0.919 239 E CB 0.878 30.561 29.700 -0.029 0.000 0.955 239 E HN 0.798 nan 8.360 nan 0.000 0.455 240 K N 4.005 124.286 120.400 -0.198 0.000 2.057 240 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 240 K C 1.601 177.963 176.600 -0.398 0.000 1.049 240 K CA 1.443 57.523 56.287 -0.344 0.000 0.931 240 K CB -0.282 31.911 32.500 -0.511 0.000 0.714 240 K HN 0.299 nan 8.250 nan 0.000 0.440 241 F N 2.224 122.033 119.950 -0.235 0.000 2.234 241 F HA -0.045 4.482 4.527 -0.000 0.000 0.296 241 F C 2.760 178.173 175.800 -0.646 0.000 1.089 241 F CA 1.334 59.124 58.000 -0.350 0.000 1.343 241 F CB -0.303 38.509 39.000 -0.313 0.000 1.040 241 F HN 0.232 nan 8.300 nan 0.000 0.498 242 S N -0.931 114.385 115.700 -0.639 0.000 2.478 242 S HA 0.275 4.745 4.470 -0.000 0.000 0.222 242 S C 1.901 176.374 174.600 -0.210 0.000 1.008 242 S CA 0.499 58.337 58.200 -0.603 0.000 0.928 242 S CB -0.214 62.674 63.200 -0.520 0.000 0.781 242 S HN 0.553 nan 8.310 nan 0.000 0.518 243 G N 0.971 109.669 108.800 -0.170 0.000 2.148 243 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 243 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 243 G C -0.142 174.715 174.900 -0.072 0.000 0.981 243 G CA 0.514 45.556 45.100 -0.096 0.000 0.670 243 G HN 0.561 nan 8.290 nan 0.000 0.528 244 L N -0.054 121.120 121.223 -0.082 0.000 2.325 244 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 244 L C 0.951 177.791 176.870 -0.050 0.000 1.023 244 L CA -1.177 53.626 54.840 -0.061 0.000 0.811 244 L CB 1.344 43.368 42.059 -0.059 0.000 1.249 244 L HN 0.030 nan 8.230 nan 0.000 0.431 245 R N 3.016 123.485 120.500 -0.051 0.000 2.347 245 R HA 0.461 4.801 4.340 -0.000 0.000 0.304 245 R C -0.783 175.452 176.300 -0.108 0.000 1.072 245 R CA -0.172 55.901 56.100 -0.044 0.000 0.980 245 R CB 0.627 30.907 30.300 -0.033 0.000 0.986 245 R HN 0.480 nan 8.270 nan 0.000 0.448 246 I N 3.001 123.530 120.570 -0.069 0.000 2.354 246 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 246 I C 0.539 176.585 176.117 -0.118 0.000 0.989 246 I CA -0.710 60.535 61.300 -0.092 0.000 1.188 246 I CB 1.603 39.589 38.000 -0.023 0.000 1.342 246 I HN 0.345 nan 8.210 nan 0.000 0.457 247 R N 7.405 127.767 120.500 -0.230 0.000 2.265 247 R HA 0.201 4.541 4.340 -0.000 0.000 0.314 247 R C -0.255 176.038 176.300 -0.012 0.000 1.053 247 R CA -0.443 55.559 56.100 -0.163 0.000 0.931 247 R CB 0.607 30.731 30.300 -0.292 0.000 1.024 247 R HN 0.671 nan 8.270 nan 0.000 0.457 248 K N 2.519 122.962 120.400 0.073 0.000 4.007 248 K HA -0.114 4.206 4.320 -0.000 0.000 0.279 248 K C -2.450 174.168 176.600 0.030 0.000 0.919 248 K CA 0.051 56.366 56.287 0.047 0.000 0.800 248 K CB -1.421 31.096 32.500 0.028 0.000 1.572 248 K HN 0.487 nan 8.250 nan 0.000 0.443 249 P HA 0.005 nan 4.420 nan 0.000 0.268 249 P C 0.180 177.504 177.300 0.040 0.000 1.204 249 P CA -0.136 62.989 63.100 0.043 0.000 0.768 249 P CB 0.755 32.493 31.700 0.064 0.000 0.842 250 R N 1.272 121.794 120.500 0.037 0.000 2.290 250 R HA 0.193 4.533 4.340 -0.000 0.000 0.197 250 R C 0.175 176.501 176.300 0.044 0.000 0.913 250 R CA 0.151 56.272 56.100 0.036 0.000 1.040 250 R CB -0.159 30.159 30.300 0.030 0.000 0.992 250 R HN 0.316 nan 8.270 nan 0.000 0.500 251 V N 1.682 121.629 119.914 0.054 0.000 2.495 251 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 251 V C 0.601 176.734 176.094 0.065 0.000 1.031 251 V CA -1.154 61.182 62.300 0.060 0.000 0.871 251 V CB 1.861 33.727 31.823 0.072 0.000 0.988 251 V HN 0.194 nan 8.190 nan 0.000 0.432 252 S N 3.298 119.033 115.700 0.059 0.000 2.596 252 S HA 0.141 4.611 4.470 -0.000 0.000 0.260 252 S C 1.270 175.914 174.600 0.074 0.000 1.336 252 S CA 0.301 58.536 58.200 0.059 0.000 0.993 252 S CB 1.022 64.250 63.200 0.047 0.000 0.923 252 S HN 0.650 nan 8.310 nan 0.000 0.567 253 S N 1.187 116.927 115.700 0.068 0.000 2.383 253 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 253 S C 2.249 176.909 174.600 0.099 0.000 1.026 253 S CA 1.322 59.572 58.200 0.082 0.000 0.981 253 S CB -0.732 62.494 63.200 0.043 0.000 0.818 253 S HN 0.889 nan 8.310 nan 0.000 0.472 254 S N 1.732 117.474 115.700 0.070 0.000 2.371 254 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 254 S C 1.639 176.279 174.600 0.066 0.000 1.029 254 S CA 0.561 58.801 58.200 0.066 0.000 0.978 254 S CB -0.405 62.821 63.200 0.044 0.000 0.833 254 S HN 0.271 nan 8.310 nan 0.000 0.466 255 E N 1.241 121.476 120.200 0.059 0.000 2.118 255 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 255 E C 2.034 178.666 176.600 0.054 0.000 0.992 255 E CA 0.918 57.348 56.400 0.049 0.000 0.804 255 E CB -0.359 29.367 29.700 0.043 0.000 0.741 255 E HN 0.437 nan 8.360 nan 0.000 0.458 256 M N 0.603 120.258 119.600 0.090 0.000 2.099 256 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 256 M C 1.949 178.283 176.300 0.058 0.000 1.067 256 M CA 1.208 56.567 55.300 0.099 0.000 1.124 256 M CB -0.898 31.847 32.600 0.241 0.000 1.353 256 M HN -0.003 nan 8.290 nan 0.000 0.410 257 E N 0.652 120.959 120.200 0.178 0.000 2.086 257 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 257 E C 1.950 178.579 176.600 0.049 0.000 1.012 257 E CA 1.688 58.192 56.400 0.174 0.000 0.812 257 E CB -0.489 29.313 29.700 0.170 0.000 0.743 257 E HN 0.630 nan 8.360 nan 0.000 0.453 258 R N 0.695 121.215 120.500 0.033 0.000 2.115 258 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 258 R C 2.163 178.447 176.300 -0.026 0.000 1.100 258 R CA 1.249 57.354 56.100 0.007 0.000 0.980 258 R CB -0.258 30.050 30.300 0.014 0.000 0.875 258 R HN -0.099 nan 8.270 nan 0.000 0.445 259 K N 0.865 121.240 120.400 -0.043 0.000 2.097 259 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 259 K C 1.896 178.417 176.600 -0.132 0.000 1.049 259 K CA 1.495 57.737 56.287 -0.075 0.000 0.933 259 K CB 0.063 32.526 32.500 -0.062 0.000 0.717 259 K HN 0.133 nan 8.250 nan 0.000 0.442 260 M N 0.440 119.911 119.600 -0.215 0.000 2.506 260 M HA 0.035 4.515 4.480 -0.000 0.000 0.260 260 M C 0.239 176.462 176.300 -0.129 0.000 1.104 260 M CA 0.192 55.315 55.300 -0.296 0.000 1.112 260 M CB -1.352 30.774 32.600 -0.789 0.000 1.401 260 M HN 0.055 nan 8.290 nan 0.000 0.473 261 N N 1.672 120.334 118.700 -0.063 0.000 2.365 261 N HA 0.142 4.882 4.740 -0.000 0.000 0.265 261 N C 1.119 176.625 175.510 -0.006 0.000 1.288 261 N CA 1.679 54.725 53.050 -0.007 0.000 0.869 261 N CB 0.200 38.691 38.487 0.007 0.000 1.071 261 N HN 0.511 nan 8.380 nan 0.000 0.480 262 G N 2.487 111.296 108.800 0.014 0.000 2.179 262 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 262 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 262 G C 0.192 175.103 174.900 0.018 0.000 0.977 262 G CA 0.183 45.293 45.100 0.017 0.000 0.641 262 G HN 0.669 nan 8.290 nan 0.000 0.533 263 R N -0.079 120.426 120.500 0.009 0.000 2.598 263 R HA 0.545 4.885 4.340 -0.000 0.000 0.279 263 R C 0.064 176.400 176.300 0.059 0.000 0.984 263 R CA -0.762 55.348 56.100 0.016 0.000 0.999 263 R CB 1.075 31.354 30.300 -0.034 0.000 1.114 263 R HN 0.133 nan 8.270 nan 0.000 0.493 264 K N 2.589 123.049 120.400 0.099 0.000 2.262 264 K HA 0.178 4.498 4.320 -0.000 0.000 0.282 264 K C -0.671 176.027 176.600 0.165 0.000 1.066 264 K CA -0.240 56.125 56.287 0.130 0.000 0.901 264 K CB 0.544 33.127 32.500 0.138 0.000 1.089 264 K HN 0.464 nan 8.250 nan 0.000 0.476 265 L N 6.818 128.139 121.223 0.162 0.000 2.369 265 L HA 0.343 4.683 4.340 -0.000 0.000 0.279 265 L C -0.948 176.022 176.870 0.167 0.000 1.108 265 L CA -0.229 54.733 54.840 0.204 0.000 0.852 265 L CB 0.271 42.499 42.059 0.283 0.000 1.169 265 L HN 0.718 nan 8.230 nan 0.000 0.452 266 I N 5.020 125.687 120.570 0.161 0.000 2.389 266 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 266 I C -0.077 176.087 176.117 0.078 0.000 0.999 266 I CA -0.871 60.467 61.300 0.063 0.000 1.129 266 I CB 1.651 39.600 38.000 -0.085 0.000 1.288 266 I HN 0.536 nan 8.210 nan 0.000 0.444 267 R N 4.053 124.593 120.500 0.066 0.000 2.643 267 R HA 0.226 4.566 4.340 -0.000 0.000 0.270 267 R C 1.109 177.426 176.300 0.028 0.000 1.061 267 R CA -0.123 56.024 56.100 0.077 0.000 1.107 267 R CB 0.397 30.734 30.300 0.061 0.000 0.999 267 R HN 0.626 nan 8.270 nan 0.000 0.460 268 L N 1.541 122.793 121.223 0.047 0.000 2.051 268 L HA -0.300 4.040 4.340 -0.000 0.000 0.214 268 L C 1.884 178.752 176.870 -0.004 0.000 1.076 268 L CA 2.063 56.918 54.840 0.025 0.000 0.758 268 L CB -0.504 41.577 42.059 0.037 0.000 0.890 268 L HN 0.817 nan 8.230 nan 0.000 0.433 269 A N -0.965 121.852 122.820 -0.005 0.000 2.121 269 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 269 A C 2.055 179.626 177.584 -0.022 0.000 1.154 269 A CA 1.200 53.231 52.037 -0.011 0.000 0.679 269 A CB -0.251 18.742 19.000 -0.011 0.000 0.795 269 A HN 0.502 nan 8.150 nan 0.000 0.458 270 Q N -0.786 118.991 119.800 -0.037 0.000 2.408 270 Q HA 0.264 4.604 4.340 -0.000 0.000 0.205 270 Q C 1.664 177.604 176.000 -0.101 0.000 0.919 270 Q CA 0.093 55.861 55.803 -0.058 0.000 0.932 270 Q CB -0.036 28.670 28.738 -0.054 0.000 1.058 270 Q HN 0.652 nan 8.270 nan 0.000 0.517 271 L N 0.451 121.602 121.223 -0.120 0.000 2.046 271 L HA -0.259 4.080 4.340 -0.000 0.000 0.208 271 L C 2.582 179.375 176.870 -0.128 0.000 1.077 271 L CA 1.474 56.202 54.840 -0.187 0.000 0.747 271 L CB -0.394 41.554 42.059 -0.184 0.000 0.896 271 L HN 0.355 nan 8.230 nan 0.000 0.432 272 Q N 0.304 120.064 119.800 -0.067 0.000 2.045 272 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 272 Q C 1.996 177.966 176.000 -0.050 0.000 0.991 272 Q CA 2.233 58.011 55.803 -0.041 0.000 0.851 272 Q CB 0.034 28.764 28.738 -0.013 0.000 0.911 272 Q HN 0.463 nan 8.270 nan 0.000 0.418 273 N N 0.179 118.848 118.700 -0.051 0.000 2.120 273 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 273 N C 1.509 176.980 175.510 -0.066 0.000 1.024 273 N CA 1.036 54.057 53.050 -0.048 0.000 0.852 273 N CB -0.126 38.337 38.487 -0.040 0.000 1.003 273 N HN 0.157 nan 8.380 nan 0.000 0.424 274 K N 0.714 121.054 120.400 -0.100 0.000 2.057 274 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 274 K C 2.066 178.598 176.600 -0.113 0.000 1.049 274 K CA 0.708 56.920 56.287 -0.126 0.000 0.931 274 K CB -0.377 31.996 32.500 -0.211 0.000 0.714 274 K HN 0.279 nan 8.250 nan 0.000 0.440 275 I N 0.762 121.266 120.570 -0.110 0.000 2.286 275 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 275 I C 2.408 178.497 176.117 -0.048 0.000 1.104 275 I CA 1.039 62.292 61.300 -0.077 0.000 1.397 275 I CB -0.343 37.617 38.000 -0.067 0.000 1.072 275 I HN 0.008 nan 8.210 nan 0.000 0.417 276 A N 0.451 123.246 122.820 -0.042 0.000 1.972 276 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 276 A C 2.218 179.786 177.584 -0.026 0.000 1.169 276 A CA 2.160 54.180 52.037 -0.028 0.000 0.635 276 A CB -1.029 17.957 19.000 -0.023 0.000 0.810 276 A HN 0.515 nan 8.150 nan 0.000 0.446 277 T N -3.068 111.467 114.554 -0.032 0.000 3.105 277 T HA 0.302 4.652 4.350 -0.000 0.000 0.253 277 T C 0.172 174.856 174.700 -0.027 0.000 1.047 277 T CA 0.480 62.564 62.100 -0.027 0.000 0.944 277 T CB -0.386 68.465 68.868 -0.028 0.000 1.016 277 T HN 0.599 nan 8.240 nan 0.000 0.544 278 E N 0.111 120.293 120.200 -0.031 0.000 2.539 278 E HA -0.196 4.154 4.350 -0.000 0.000 0.253 278 E C 0.326 176.912 176.600 -0.025 0.000 1.145 278 E CA 0.500 56.886 56.400 -0.024 0.000 0.738 278 E CB -1.730 27.962 29.700 -0.013 0.000 1.308 278 E HN 0.411 nan 8.360 nan 0.000 0.409 279 K N -0.601 119.774 120.400 -0.041 0.000 2.358 279 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 279 K C 1.343 177.907 176.600 -0.059 0.000 1.025 279 K CA 0.523 56.786 56.287 -0.039 0.000 1.104 279 K CB 0.271 32.745 32.500 -0.043 0.000 0.855 279 K HN 0.223 nan 8.250 nan 0.000 0.531 280 L N 1.136 122.308 121.223 -0.085 0.000 2.084 280 L HA 0.129 4.469 4.340 -0.000 0.000 0.202 280 L C 2.390 179.265 176.870 0.009 0.000 1.074 280 L CA 2.004 56.752 54.840 -0.152 0.000 0.757 280 L CB -0.406 41.508 42.059 -0.242 0.000 0.918 280 L HN 0.191 nan 8.230 nan 0.000 0.444 281 E N 0.413 120.649 120.200 0.059 0.000 2.097 281 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 281 E C 1.970 178.639 176.600 0.116 0.000 1.000 281 E CA 1.852 58.322 56.400 0.117 0.000 0.804 281 E CB -0.345 29.397 29.700 0.069 0.000 0.740 281 E HN 0.706 nan 8.360 nan 0.000 0.454 282 E N 0.092 120.337 120.200 0.076 0.000 2.478 282 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 282 E C -0.309 176.344 176.600 0.090 0.000 1.046 282 E CA 0.465 56.904 56.400 0.066 0.000 0.870 282 E CB -0.012 29.711 29.700 0.040 0.000 0.818 282 E HN 0.181 nan 8.360 nan 0.000 0.527 283 E N 1.661 121.947 120.200 0.144 0.000 2.204 283 E HA 0.143 4.493 4.350 -0.000 0.000 0.276 283 E C -0.888 175.860 176.600 0.246 0.000 0.974 283 E CA -0.592 55.916 56.400 0.181 0.000 0.815 283 E CB 1.312 31.126 29.700 0.190 0.000 1.119 283 E HN 0.033 nan 8.360 nan 0.000 0.393 284 D N 4.059 124.545 120.400 0.144 0.000 2.453 284 D HA 0.073 4.713 4.640 -0.000 0.000 0.223 284 D C -0.697 175.660 176.300 0.095 0.000 1.183 284 D CA -0.410 53.625 54.000 0.059 0.000 0.933 284 D CB 0.085 40.892 40.800 0.011 0.000 1.038 284 D HN 0.347 nan 8.370 nan 0.000 0.513 285 W N 3.165 124.444 121.300 -0.035 0.000 2.719 285 W HA 0.676 5.337 4.660 0.001 0.000 0.352 285 W C -1.582 174.886 176.519 -0.085 0.000 1.085 285 W CA -1.249 56.068 57.345 -0.046 0.000 1.187 285 W CB 0.628 30.069 29.460 -0.033 0.000 1.417 285 W HN 0.019 nan 8.180 nan 0.000 0.557 286 V N 1.428 121.450 119.914 0.180 0.000 2.925 286 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 286 V C -1.119 175.020 176.094 0.075 0.000 1.104 286 V CA -0.151 62.099 62.300 -0.083 0.000 0.954 286 V CB 2.193 33.840 31.823 -0.294 0.000 1.022 286 V HN 0.848 nan 8.190 nan 0.000 0.427 287 T N 4.781 119.283 114.554 -0.086 0.000 2.887 287 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 287 T C -1.639 172.734 174.700 -0.546 0.000 1.087 287 T CA -0.287 61.757 62.100 -0.094 0.000 1.009 287 T CB 1.301 70.304 68.868 0.224 0.000 1.203 287 T HN 0.493 nan 8.240 nan 0.000 0.518 288 F N 0.451 120.476 119.950 0.125 0.000 2.520 288 F HA 0.764 5.291 4.527 -0.000 0.000 0.322 288 F C 0.768 176.611 175.800 0.072 0.000 1.103 288 F CA -0.483 57.569 58.000 0.088 0.000 0.926 288 F CB 2.579 41.626 39.000 0.078 0.000 1.154 288 F HN 0.773 nan 8.300 nan 0.000 0.453 289 G N 0.575 109.502 108.800 0.212 0.000 2.698 289 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 289 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 289 G C -2.142 172.814 174.900 0.093 0.000 1.437 289 G CA -0.878 44.301 45.100 0.132 0.000 0.852 289 G HN 0.753 nan 8.290 nan 0.000 0.499 290 V N 1.061 121.001 119.914 0.043 0.000 2.472 290 V HA 0.677 4.797 4.120 -0.000 0.000 0.290 290 V C 0.230 176.307 176.094 -0.029 0.000 1.037 290 V CA -1.011 61.284 62.300 -0.009 0.000 0.908 290 V CB 1.012 32.817 31.823 -0.030 0.000 0.985 290 V HN 0.639 nan 8.190 nan 0.000 0.454 291 I N 6.566 127.060 120.570 -0.126 0.000 2.576 291 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 291 I C 1.231 177.278 176.117 -0.117 0.000 1.126 291 I CA 0.395 61.578 61.300 -0.195 0.000 1.362 291 I CB 0.992 38.676 38.000 -0.526 0.000 1.419 291 I HN 0.775 nan 8.210 nan 0.000 0.533 292 V N 2.300 122.204 119.914 -0.017 0.000 3.263 292 V HA 0.287 4.407 4.120 -0.000 0.000 0.248 292 V C 0.659 176.761 176.094 0.013 0.000 1.145 292 V CA 0.410 62.723 62.300 0.022 0.000 1.107 292 V CB -0.083 31.812 31.823 0.122 0.000 0.797 292 V HN 0.720 nan 8.190 nan 0.000 0.467 293 K N 0.844 121.253 120.400 0.016 0.000 2.523 293 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 293 K C -1.494 175.126 176.600 0.032 0.000 0.932 293 K CA -0.651 55.645 56.287 0.014 0.000 0.812 293 K CB 2.376 34.888 32.500 0.020 0.000 1.326 293 K HN 0.283 nan 8.250 nan 0.000 0.433 294 K N 4.401 124.825 120.400 0.041 0.000 2.316 294 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 294 K C -0.510 176.153 176.600 0.105 0.000 0.934 294 K CA -0.880 55.486 56.287 0.132 0.000 0.802 294 K CB 1.759 34.339 32.500 0.133 0.000 1.171 294 K HN 0.524 nan 8.250 nan 0.000 0.426 295 I N -1.210 119.424 120.570 0.107 0.000 2.569 295 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 295 I C -0.550 175.564 176.117 -0.005 0.000 1.088 295 I CA -0.756 60.565 61.300 0.035 0.000 1.047 295 I CB 2.282 40.273 38.000 -0.015 0.000 1.237 295 I HN 0.433 nan 8.210 nan 0.000 0.421 296 T N 5.612 120.149 114.554 -0.028 0.000 3.250 296 T HA 0.559 4.909 4.350 -0.000 0.000 0.391 296 T C -2.052 172.492 174.700 -0.260 0.000 1.502 296 T CA -0.959 61.061 62.100 -0.132 0.000 1.320 296 T CB 0.009 68.880 68.868 0.005 0.000 1.102 296 T HN 0.613 nan 8.240 nan 0.000 0.610 306 F N -0.044 119.543 119.950 -0.605 0.000 2.675 306 F HA 0.952 5.478 4.527 -0.000 0.000 0.324 306 F C -0.421 175.152 175.800 -0.378 0.000 1.106 306 F CA -1.120 56.541 58.000 -0.565 0.000 0.970 306 F CB 1.372 40.354 39.000 -0.029 0.000 1.385 306 F HN 0.668 nan 8.300 nan 0.000 0.489 307 S N 0.220 115.897 115.700 -0.037 0.000 2.607 307 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 307 S C -1.436 173.055 174.600 -0.182 0.000 1.148 307 S CA -0.837 57.316 58.200 -0.079 0.000 0.833 307 S CB 1.883 65.172 63.200 0.147 0.000 1.130 307 S HN 0.753 nan 8.310 nan 0.000 0.470 308 I N 0.932 121.380 120.570 -0.202 0.000 2.509 308 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 308 I C -1.376 174.768 176.117 0.044 0.000 1.020 308 I CA -0.462 60.628 61.300 -0.350 0.000 1.088 308 I CB 1.712 39.386 38.000 -0.542 0.000 1.267 308 I HN 0.575 nan 8.210 nan 0.000 0.430 309 W N 4.626 125.844 121.300 -0.136 0.000 2.532 309 W HA 0.507 5.167 4.660 -0.000 0.000 0.321 309 W C 0.079 176.582 176.519 -0.027 0.000 1.037 309 W CA -1.192 56.124 57.345 -0.048 0.000 1.220 309 W CB 1.165 30.619 29.460 -0.010 0.000 1.361 309 W HN 0.350 nan 8.180 nan 0.000 0.468 310 R N 3.179 123.803 120.500 0.208 0.000 2.267 310 R HA 0.488 4.828 4.340 -0.000 0.000 0.319 310 R C -0.627 175.808 176.300 0.225 0.000 1.067 310 R CA -0.055 56.157 56.100 0.186 0.000 0.936 310 R CB 0.259 30.631 30.300 0.120 0.000 1.006 310 R HN 0.508 nan 8.270 nan 0.000 0.452 311 L N 4.012 125.387 121.223 0.253 0.000 2.329 311 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 311 L C -0.158 176.798 176.870 0.142 0.000 1.014 311 L CA -0.849 54.104 54.840 0.189 0.000 0.814 311 L CB 1.766 43.932 42.059 0.178 0.000 1.257 311 L HN 0.644 nan 8.230 nan 0.000 0.424 312 N N 1.228 119.945 118.700 0.030 0.000 2.235 312 N HA 0.118 4.858 4.740 -0.000 0.000 0.293 312 N C -0.601 174.869 175.510 -0.066 0.000 1.083 312 N CA -0.385 52.574 53.050 -0.152 0.000 0.801 312 N CB 2.571 40.837 38.487 -0.367 0.000 1.559 312 N HN 0.732 nan 8.380 nan 0.000 0.472 313 D N 3.526 123.888 120.400 -0.062 0.000 2.340 313 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 313 D C 0.992 177.280 176.300 -0.021 0.000 1.039 313 D CA 0.148 54.150 54.000 0.003 0.000 0.866 313 D CB -0.214 40.617 40.800 0.053 0.000 0.913 313 D HN 0.633 nan 8.370 nan 0.000 0.523 314 L N -1.414 119.771 121.223 -0.064 0.000 4.232 314 L HA -0.280 4.060 4.340 -0.000 0.000 0.415 314 L C 1.165 178.007 176.870 -0.047 0.000 1.168 314 L CA 0.799 55.603 54.840 -0.059 0.000 0.966 314 L CB -1.172 40.860 42.059 -0.046 0.000 2.052 314 L HN 0.184 nan 8.230 nan 0.000 0.887 315 K N -0.581 119.793 120.400 -0.044 0.000 2.412 315 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 315 K C 0.089 176.664 176.600 -0.041 0.000 1.275 315 K CA 0.391 56.658 56.287 -0.032 0.000 0.910 315 K CB 0.461 32.953 32.500 -0.013 0.000 1.346 315 K HN 0.155 nan 8.250 nan 0.000 0.490 316 D N 2.494 122.864 120.400 -0.051 0.000 2.467 316 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 316 D C 0.860 177.090 176.300 -0.116 0.000 1.103 316 D CA -0.079 53.882 54.000 -0.065 0.000 0.886 316 D CB 0.921 41.692 40.800 -0.049 0.000 1.025 316 D HN -0.182 nan 8.370 nan 0.000 0.514 317 L N 1.859 123.016 121.223 -0.111 0.000 2.376 317 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 317 L C 1.335 178.094 176.870 -0.185 0.000 1.133 317 L CA 1.317 56.067 54.840 -0.150 0.000 0.816 317 L CB -0.422 41.578 42.059 -0.100 0.000 0.933 317 L HN 0.436 nan 8.230 nan 0.000 0.449 318 D N -1.461 118.871 120.400 -0.113 0.000 2.349 318 D HA -0.024 4.616 4.640 -0.000 0.000 0.214 318 D C 0.439 176.739 176.300 -0.000 0.000 1.063 318 D CA 0.034 54.031 54.000 -0.006 0.000 0.847 318 D CB 0.310 41.135 40.800 0.042 0.000 0.933 318 D HN -0.007 nan 8.370 nan 0.000 0.513 319 K N 0.781 121.084 120.400 -0.162 0.000 2.213 319 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 319 K C -1.018 175.433 176.600 -0.248 0.000 1.002 319 K CA -0.637 55.597 56.287 -0.089 0.000 0.868 319 K CB 1.273 33.740 32.500 -0.055 0.000 1.093 319 K HN 0.064 nan 8.250 nan 0.000 0.454 320 Y N 1.680 122.009 120.300 0.048 0.000 2.512 320 Y HA 0.501 5.051 4.550 -0.000 0.000 0.348 320 Y C 0.462 176.404 175.900 0.070 0.000 0.990 320 Y CA -1.175 56.961 58.100 0.059 0.000 1.033 320 Y CB 1.821 40.318 38.460 0.060 0.000 1.259 320 Y HN 0.471 nan 8.280 nan 0.000 0.461 321 I N -1.406 119.310 120.570 0.244 0.000 2.846 321 I HA 0.812 4.982 4.170 -0.000 0.000 0.307 321 I C -0.928 175.322 176.117 0.223 0.000 1.053 321 I CA -0.797 60.627 61.300 0.207 0.000 1.050 321 I CB 2.426 40.523 38.000 0.163 0.000 1.239 321 I HN 0.372 nan 8.210 nan 0.000 0.439 322 S N 4.400 120.233 115.700 0.222 0.000 2.437 322 S HA 0.595 5.065 4.470 -0.000 0.000 0.305 322 S C -0.625 174.124 174.600 0.248 0.000 1.109 322 S CA -0.505 57.818 58.200 0.205 0.000 1.099 322 S CB 1.342 64.686 63.200 0.241 0.000 1.004 322 S HN 0.539 nan 8.310 nan 0.000 0.475 323 L N 4.083 125.393 121.223 0.146 0.000 2.282 323 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 323 L C -1.592 175.223 176.870 -0.091 0.000 1.033 323 L CA -0.278 54.629 54.840 0.112 0.000 0.807 323 L CB 0.232 42.343 42.059 0.086 0.000 1.209 323 L HN 0.466 nan 8.230 nan 0.000 0.423 324 F N 5.582 125.398 119.950 -0.223 0.000 2.415 324 F HA 0.497 5.024 4.527 -0.000 0.000 0.348 324 F C -0.238 175.144 175.800 -0.697 0.000 1.119 324 F CA -0.519 57.207 58.000 -0.457 0.000 1.069 324 F CB 1.205 39.888 39.000 -0.529 0.000 1.124 324 F HN 0.228 nan 8.300 nan 0.000 0.472 325 L N 5.051 125.943 121.223 -0.552 0.000 2.287 325 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 325 L C -0.918 175.720 176.870 -0.387 0.000 1.022 325 L CA -0.475 54.112 54.840 -0.422 0.000 0.814 325 L CB 0.817 42.682 42.059 -0.324 0.000 1.217 325 L HN 0.472 nan 8.230 nan 0.000 0.420 326 F N 0.259 120.269 119.950 0.100 0.000 2.579 326 F HA 0.729 5.256 4.527 -0.000 0.000 0.324 326 F C 1.193 177.046 175.800 0.088 0.000 1.058 326 F CA -0.199 57.850 58.000 0.081 0.000 0.944 326 F CB 1.756 40.758 39.000 0.002 0.000 1.245 326 F HN 0.698 nan 8.300 nan 0.000 0.477 327 G N 1.334 110.306 108.800 0.286 0.000 2.651 327 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.315 327 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.315 327 G C 0.961 175.961 174.900 0.166 0.000 1.258 327 G CA 0.758 45.968 45.100 0.182 0.000 1.002 327 G HN 0.698 nan 8.290 nan 0.000 0.551 328 D N -0.010 120.456 120.400 0.110 0.000 2.123 328 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 328 D C 2.790 179.117 176.300 0.045 0.000 0.992 328 D CA 1.961 56.001 54.000 0.065 0.000 0.833 328 D CB -0.187 40.637 40.800 0.040 0.000 0.954 328 D HN 0.263 nan 8.370 nan 0.000 0.455 329 V N 1.110 121.069 119.914 0.074 0.000 2.261 329 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 329 V C 2.524 178.670 176.094 0.086 0.000 1.047 329 V CA 1.792 64.136 62.300 0.073 0.000 1.015 329 V CB -0.931 30.933 31.823 0.069 0.000 0.642 329 V HN 0.382 nan 8.190 nan 0.000 0.446 330 H N 1.222 120.314 119.070 0.036 0.000 2.290 330 H HA -0.203 4.353 4.556 0.000 0.000 0.298 330 H C 2.398 177.855 175.328 0.214 0.000 1.087 330 H CA 2.391 58.484 56.048 0.075 0.000 1.291 330 H CB 0.010 29.790 29.762 0.030 0.000 1.369 330 H HN 0.387 nan 8.280 nan 0.000 0.492 331 K N -0.087 120.375 120.400 0.104 0.000 2.063 331 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 331 K C 2.336 178.983 176.600 0.078 0.000 1.048 331 K CA 1.729 58.089 56.287 0.122 0.000 0.928 331 K CB -0.013 32.560 32.500 0.121 0.000 0.713 331 K HN 0.228 nan 8.250 nan 0.000 0.442 332 E N 0.005 120.170 120.200 -0.060 0.000 2.072 332 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 332 E C 1.300 177.778 176.600 -0.202 0.000 0.982 332 E CA 1.453 57.708 56.400 -0.241 0.000 0.803 332 E CB 0.175 29.558 29.700 -0.527 0.000 0.755 332 E HN 0.342 nan 8.360 nan 0.000 0.453 333 H N -1.306 117.814 119.070 0.083 0.000 2.893 333 H HA 0.074 4.630 4.556 -0.000 0.000 0.270 333 H C 1.278 176.765 175.328 0.265 0.000 1.095 333 H CA 0.466 56.608 56.048 0.157 0.000 1.186 333 H CB -0.398 29.473 29.762 0.182 0.000 1.562 333 H HN 0.433 nan 8.280 nan 0.000 0.536 334 W N 2.244 123.582 121.300 0.063 0.000 2.421 334 W HA -0.031 4.629 4.660 -0.000 0.000 0.270 334 W C 0.360 176.975 176.519 0.161 0.000 1.233 334 W CA 0.394 57.779 57.345 0.067 0.000 1.226 334 W CB -0.377 28.847 29.460 -0.393 0.000 1.121 334 W HN 0.003 nan 8.180 nan 0.000 0.579 335 K N 1.287 121.394 120.400 -0.487 0.000 2.458 335 K HA -0.003 4.317 4.320 -0.000 0.000 0.194 335 K C 1.063 177.534 176.600 -0.215 0.000 1.024 335 K CA 0.498 56.441 56.287 -0.574 0.000 1.108 335 K CB 0.068 32.097 32.500 -0.784 0.000 0.846 335 K HN -0.045 nan 8.250 nan 0.000 0.518 336 T N 0.899 115.430 114.554 -0.038 0.000 2.930 336 T HA -0.016 4.334 4.350 -0.000 0.000 0.306 336 T C -0.009 174.570 174.700 -0.202 0.000 1.045 336 T CA -0.690 61.355 62.100 -0.091 0.000 1.134 336 T CB 0.462 69.306 68.868 -0.040 0.000 0.961 336 T HN -0.008 nan 8.240 nan 0.000 0.545 337 D N 3.389 123.677 120.400 -0.187 0.000 2.488 337 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 337 D C 0.585 176.736 176.300 -0.248 0.000 1.138 337 D CA 0.160 54.052 54.000 -0.181 0.000 0.873 337 D CB 0.474 41.190 40.800 -0.139 0.000 1.183 337 D HN 0.574 nan 8.370 nan 0.000 0.458 338 Q N 0.707 120.382 119.800 -0.208 0.000 2.386 338 Q HA 0.165 4.505 4.340 -0.000 0.000 0.282 338 Q C 0.937 176.834 176.000 -0.171 0.000 1.050 338 Q CA 0.976 56.655 55.803 -0.206 0.000 0.918 338 Q CB 0.667 29.326 28.738 -0.131 0.000 1.266 338 Q HN 0.791 nan 8.270 nan 0.000 0.423 339 G N 2.815 111.515 108.800 -0.166 0.000 2.175 339 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 339 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 339 G C 0.088 174.905 174.900 -0.137 0.000 0.982 339 G CA 0.346 45.369 45.100 -0.129 0.000 0.641 339 G HN 0.642 nan 8.290 nan 0.000 0.527 340 T N 1.398 115.841 114.554 -0.184 0.000 2.851 340 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 340 T C 0.757 175.385 174.700 -0.120 0.000 0.977 340 T CA -0.052 61.949 62.100 -0.164 0.000 1.126 340 T CB 2.118 70.852 68.868 -0.224 0.000 0.916 340 T HN 0.499 nan 8.240 nan 0.000 0.529 341 V N 5.733 125.611 119.914 -0.060 0.000 2.488 341 V HA 0.398 4.518 4.120 -0.000 0.000 0.277 341 V C 0.398 176.518 176.094 0.044 0.000 1.046 341 V CA -0.453 61.851 62.300 0.008 0.000 0.986 341 V CB -0.046 31.791 31.823 0.024 0.000 0.989 341 V HN 0.798 nan 8.190 nan 0.000 0.475 342 I N 1.714 122.341 120.570 0.094 0.000 2.608 342 I HA 0.937 5.107 4.170 -0.000 0.000 0.295 342 I C 0.280 176.489 176.117 0.153 0.000 1.049 342 I CA -0.650 60.712 61.300 0.104 0.000 1.063 342 I CB 2.207 40.260 38.000 0.088 0.000 1.248 342 I HN 0.589 nan 8.210 nan 0.000 0.424 343 G N 5.155 114.005 108.800 0.082 0.000 2.338 343 G HA2 0.566 4.526 3.960 -0.000 0.000 0.298 343 G HA3 0.566 4.526 3.960 -0.000 0.000 0.298 343 G C -1.324 173.461 174.900 -0.192 0.000 1.140 343 G CA -0.462 44.516 45.100 -0.205 0.000 0.860 343 G HN 0.627 nan 8.290 nan 0.000 0.470 344 L N 2.607 123.670 121.223 -0.266 0.000 2.356 344 L HA 0.742 5.082 4.340 -0.000 0.000 0.277 344 L C -1.153 175.490 176.870 -0.378 0.000 0.996 344 L CA -0.805 53.921 54.840 -0.190 0.000 0.822 344 L CB 1.711 43.753 42.059 -0.029 0.000 1.256 344 L HN 0.343 nan 8.230 nan 0.000 0.413 345 L N 5.558 126.507 121.223 -0.458 0.000 2.356 345 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 345 L C 0.234 176.573 176.870 -0.886 0.000 0.996 345 L CA -0.409 54.009 54.840 -0.702 0.000 0.822 345 L CB 1.637 43.438 42.059 -0.430 0.000 1.256 345 L HN 0.656 nan 8.230 nan 0.000 0.413 346 N N 1.184 118.894 118.700 -1.649 0.000 2.727 346 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 346 N C -0.072 175.201 175.510 -0.396 0.000 1.048 346 N CA 0.960 53.362 53.050 -1.080 0.000 0.714 346 N CB -0.584 37.573 38.487 -0.550 0.000 0.959 346 N HN 0.776 nan 8.380 nan 0.000 0.544 347 A N 0.432 123.098 122.820 -0.256 0.000 2.366 347 A HA 0.442 4.762 4.320 -0.000 0.000 0.249 347 A C 0.496 178.227 177.584 0.246 0.000 1.084 347 A CA -0.234 51.854 52.037 0.085 0.000 0.794 347 A CB 0.338 19.439 19.000 0.169 0.000 1.034 347 A HN 0.419 nan 8.150 nan 0.000 0.491 348 N N 1.521 120.314 118.700 0.156 0.000 2.437 348 N HA 0.440 5.180 4.740 -0.000 0.000 0.259 348 N C -2.903 172.674 175.510 0.111 0.000 0.983 348 N CA -1.185 51.943 53.050 0.131 0.000 0.937 348 N CB 1.040 39.576 38.487 0.080 0.000 1.122 348 N HN 0.355 nan 8.380 nan 0.000 0.499 349 P HA -0.058 nan 4.420 nan 0.000 0.264 349 P C -0.645 176.662 177.300 0.013 0.000 1.179 349 P CA 0.627 63.759 63.100 0.052 0.000 0.763 349 P CB 0.562 32.280 31.700 0.030 0.000 0.806 350 M N 1.597 121.186 119.600 -0.019 0.000 2.724 350 M HA 0.335 4.815 4.480 -0.000 0.000 0.310 350 M C 0.391 176.646 176.300 -0.075 0.000 1.217 350 M CA -1.227 54.025 55.300 -0.079 0.000 0.894 350 M CB 1.304 33.793 32.600 -0.185 0.000 1.719 350 M HN 0.079 nan 8.290 nan 0.000 0.479 351 K N 1.644 121.989 120.400 -0.092 0.000 2.550 351 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 351 K C -2.384 174.177 176.600 -0.064 0.000 0.987 351 K CA -0.707 55.537 56.287 -0.072 0.000 1.048 351 K CB -0.431 32.023 32.500 -0.077 0.000 0.879 351 K HN 0.293 nan 8.250 nan 0.000 0.491 352 P HA -0.039 nan 4.420 nan 0.000 0.265 352 P C -0.365 176.939 177.300 0.005 0.000 1.187 352 P CA 0.325 63.425 63.100 -0.001 0.000 0.766 352 P CB 0.397 32.101 31.700 0.006 0.000 0.820 353 K N 3.590 124.014 120.400 0.040 0.000 2.184 353 K HA 0.061 4.381 4.320 -0.000 0.000 0.259 353 K C 0.127 176.761 176.600 0.057 0.000 1.119 353 K CA -0.282 56.043 56.287 0.063 0.000 0.991 353 K CB 0.095 32.677 32.500 0.137 0.000 1.522 353 K HN 0.519 nan 8.250 nan 0.000 0.405 354 E N 1.168 121.390 120.200 0.037 0.000 2.032 354 E HA -0.265 4.085 4.350 -0.000 0.000 0.352 354 E C 0.720 177.341 176.600 0.035 0.000 0.649 354 E CA 1.436 57.855 56.400 0.031 0.000 1.307 354 E CB -0.889 28.827 29.700 0.027 0.000 0.491 354 E HN 0.828 nan 8.360 nan 0.000 0.414 355 G N 1.758 110.575 108.800 0.029 0.000 2.234 355 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 355 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 355 G C 0.308 175.225 174.900 0.030 0.000 0.997 355 G CA 0.367 45.483 45.100 0.027 0.000 0.623 355 G HN 1.020 nan 8.290 nan 0.000 0.514 356 T N 0.072 114.649 114.554 0.038 0.000 2.893 356 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 356 T C -0.836 173.892 174.700 0.047 0.000 1.028 356 T CA -0.151 61.975 62.100 0.044 0.000 0.995 356 T CB 1.506 70.406 68.868 0.053 0.000 1.051 356 T HN -0.043 nan 8.240 nan 0.000 0.470 357 D N 2.374 122.803 120.400 0.048 0.000 2.491 357 D HA 0.152 4.792 4.640 -0.000 0.000 0.228 357 D C 0.284 176.621 176.300 0.061 0.000 1.183 357 D CA -0.038 53.990 54.000 0.046 0.000 0.827 357 D CB 0.414 41.237 40.800 0.038 0.000 0.989 357 D HN 0.634 nan 8.370 nan 0.000 0.494 358 E N 0.805 121.052 120.200 0.077 0.000 2.289 358 E HA 0.174 4.524 4.350 -0.000 0.000 0.278 358 E C -0.225 176.436 176.600 0.102 0.000 1.032 358 E CA -0.542 55.920 56.400 0.103 0.000 0.854 358 E CB 1.060 30.832 29.700 0.120 0.000 1.046 358 E HN -0.230 nan 8.360 nan 0.000 0.409 359 V N 4.936 124.908 119.914 0.097 0.000 2.557 359 V HA -0.093 4.027 4.120 -0.000 0.000 0.301 359 V C 0.032 176.209 176.094 0.137 0.000 1.026 359 V CA -0.135 62.218 62.300 0.089 0.000 1.137 359 V CB 0.014 31.876 31.823 0.065 0.000 0.917 359 V HN 0.781 nan 8.190 nan 0.000 0.484 360 C N 7.134 126.508 119.300 0.124 0.000 2.351 360 C HA 0.798 5.258 4.460 -0.000 0.000 0.326 360 C C -0.192 174.870 174.990 0.119 0.000 1.272 360 C CA -0.773 58.351 59.018 0.177 0.000 1.650 360 C CB 0.420 28.221 27.740 0.103 0.000 2.257 360 C HN 0.660 nan 8.230 nan 0.000 0.505 361 L N 3.339 124.680 121.223 0.197 0.000 2.388 361 L HA 0.772 5.112 4.340 -0.000 0.000 0.264 361 L C 0.334 177.309 176.870 0.175 0.000 0.998 361 L CA 0.044 54.983 54.840 0.164 0.000 0.817 361 L CB 1.872 44.050 42.059 0.198 0.000 1.338 361 L HN 0.783 nan 8.230 nan 0.000 0.414 362 S N 0.334 116.114 115.700 0.134 0.000 2.715 362 S HA 0.915 5.385 4.470 -0.000 0.000 0.307 362 S C -1.069 173.590 174.600 0.097 0.000 1.119 362 S CA -0.806 57.470 58.200 0.125 0.000 0.937 362 S CB 2.123 65.475 63.200 0.253 0.000 1.150 362 S HN 0.356 nan 8.310 nan 0.000 0.521 363 V N 1.521 121.477 119.914 0.071 0.000 2.577 363 V HA 0.321 4.441 4.120 -0.000 0.000 0.303 363 V C -0.167 175.965 176.094 0.063 0.000 1.042 363 V CA -0.568 61.756 62.300 0.039 0.000 0.872 363 V CB 1.814 33.630 31.823 -0.011 0.000 0.998 363 V HN 1.036 nan 8.190 nan 0.000 0.423 364 D N 3.198 123.624 120.400 0.044 0.000 2.203 364 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 364 D C 0.752 177.076 176.300 0.040 0.000 0.997 364 D CA 1.789 55.813 54.000 0.040 0.000 0.863 364 D CB 0.142 40.948 40.800 0.010 0.000 0.928 364 D HN 0.676 nan 8.370 nan 0.000 0.458 365 N N -1.963 116.755 118.700 0.031 0.000 2.666 365 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 365 N C -2.631 172.904 175.510 0.042 0.000 1.077 365 N CA -1.078 51.988 53.050 0.026 0.000 1.026 365 N CB 2.022 40.512 38.487 0.005 0.000 1.653 365 N HN -0.312 nan 8.380 nan 0.000 0.533 366 P HA -0.170 nan 4.420 nan 0.000 0.228 366 P C 0.875 178.288 177.300 0.189 0.000 1.151 366 P CA 1.153 64.339 63.100 0.144 0.000 0.770 366 P CB 0.191 31.892 31.700 0.003 0.000 0.786 367 Q N 0.581 120.430 119.800 0.081 0.000 2.482 367 Q HA -0.023 4.317 4.340 -0.000 0.000 0.209 367 Q C 1.567 177.567 176.000 -0.001 0.000 0.961 367 Q CA 0.808 56.640 55.803 0.049 0.000 0.945 367 Q CB -0.251 28.497 28.738 0.017 0.000 1.012 367 Q HN 0.137 nan 8.270 nan 0.000 0.515 368 K N -0.229 120.161 120.400 -0.016 0.000 2.404 368 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 368 K C -0.741 175.806 176.600 -0.088 0.000 1.023 368 K CA -0.097 56.136 56.287 -0.089 0.000 1.094 368 K CB 1.195 33.626 32.500 -0.115 0.000 0.841 368 K HN 0.004 nan 8.250 nan 0.000 0.523 369 V N 2.374 122.269 119.914 -0.032 0.000 2.384 369 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 369 V C -0.849 175.209 176.094 -0.060 0.000 1.020 369 V CA -0.928 61.330 62.300 -0.070 0.000 0.850 369 V CB 1.441 33.165 31.823 -0.166 0.000 0.987 369 V HN 0.047 nan 8.190 nan 0.000 0.436 370 L N 6.900 128.097 121.223 -0.043 0.000 2.316 370 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 370 L C -0.493 176.385 176.870 0.014 0.000 1.006 370 L CA -0.015 54.822 54.840 -0.004 0.000 0.836 370 L CB 1.215 43.280 42.059 0.009 0.000 1.221 370 L HN 0.521 nan 8.230 nan 0.000 0.418 371 L N 6.383 127.610 121.223 0.007 0.000 2.315 371 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 371 L C 0.910 177.799 176.870 0.032 0.000 1.089 371 L CA 0.148 54.992 54.840 0.007 0.000 0.833 371 L CB 0.898 42.956 42.059 -0.001 0.000 1.170 371 L HN 0.822 nan 8.230 nan 0.000 0.442 372 M N 2.118 121.743 119.600 0.042 0.000 2.461 372 M HA 0.281 4.761 4.480 -0.000 0.000 0.255 372 M C 0.872 177.186 176.300 0.025 0.000 1.137 372 M CA 0.262 55.595 55.300 0.054 0.000 1.086 372 M CB 0.640 33.298 32.600 0.096 0.000 1.356 372 M HN 0.870 nan 8.290 nan 0.000 0.487 373 G N -0.238 108.560 108.800 -0.003 0.000 2.315 373 G HA2 0.138 4.098 3.960 -0.000 0.000 0.296 373 G HA3 0.138 4.098 3.960 -0.000 0.000 0.296 373 G C -1.871 172.997 174.900 -0.054 0.000 1.289 373 G CA -0.637 44.448 45.100 -0.024 0.000 0.996 373 G HN 0.236 nan 8.290 nan 0.000 0.487 374 D N -0.489 119.867 120.400 -0.074 0.000 2.225 374 D HA 0.856 5.496 4.640 -0.000 0.000 0.248 374 D C 0.586 176.807 176.300 -0.131 0.000 1.096 374 D CA 0.607 54.544 54.000 -0.104 0.000 0.863 374 D CB 1.524 42.258 40.800 -0.110 0.000 1.156 374 D HN 1.908 nan 8.370 nan 0.000 0.450 375 A N 2.319 125.066 122.820 -0.122 0.000 2.457 375 A HA 0.441 4.761 4.320 -0.000 0.000 0.298 375 A C 1.637 179.120 177.584 -0.168 0.000 1.288 375 A CA -0.222 51.739 52.037 -0.127 0.000 0.956 375 A CB 0.461 19.405 19.000 -0.093 0.000 1.135 375 A HN 1.046 nan 8.150 nan 0.000 0.535 376 V N 2.169 121.934 119.914 -0.249 0.000 2.626 376 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 376 V C 1.030 177.003 176.094 -0.203 0.000 1.067 376 V CA 2.344 64.450 62.300 -0.323 0.000 1.081 376 V CB -0.262 31.162 31.823 -0.665 0.000 0.686 376 V HN 0.817 nan 8.190 nan 0.000 0.468 377 D N 0.195 120.504 120.400 -0.151 0.000 2.388 377 D HA 0.147 4.787 4.640 -0.000 0.000 0.221 377 D C 0.326 176.578 176.300 -0.079 0.000 1.133 377 D CA -0.193 53.748 54.000 -0.100 0.000 0.831 377 D CB 0.541 41.294 40.800 -0.079 0.000 0.962 377 D HN 0.375 nan 8.370 nan 0.000 0.502 378 L N 1.261 122.435 121.223 -0.083 0.000 2.313 378 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 378 L C 0.295 177.130 176.870 -0.057 0.000 1.092 378 L CA 0.449 55.251 54.840 -0.064 0.000 0.831 378 L CB 0.870 42.891 42.059 -0.065 0.000 1.159 378 L HN -0.010 nan 8.230 nan 0.000 0.442 379 G N 2.677 111.450 108.800 -0.046 0.000 2.749 379 G HA2 0.570 4.530 3.960 -0.000 0.000 0.300 379 G HA3 0.570 4.530 3.960 -0.000 0.000 0.300 379 G C -1.352 173.530 174.900 -0.031 0.000 1.352 379 G CA -0.529 44.544 45.100 -0.044 0.000 0.789 379 G HN 0.505 nan 8.290 nan 0.000 0.509 380 T N -0.291 114.242 114.554 -0.034 0.000 2.855 380 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 380 T C 0.205 174.881 174.700 -0.040 0.000 1.007 380 T CA -0.199 61.889 62.100 -0.019 0.000 1.009 380 T CB 1.429 70.292 68.868 -0.010 0.000 0.983 380 T HN 0.840 nan 8.240 nan 0.000 0.455 381 C N 3.064 122.356 119.300 -0.014 0.000 2.502 381 C HA 0.073 4.533 4.460 -0.000 0.000 0.404 381 C C 1.893 176.828 174.990 -0.091 0.000 1.409 381 C CA 0.315 59.315 59.018 -0.030 0.000 1.648 381 C CB -0.596 27.197 27.740 0.089 0.000 2.571 381 C HN 1.061 nan 8.230 nan 0.000 0.601 382 K N 3.060 123.332 120.400 -0.213 0.000 2.400 382 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 382 K C 1.043 177.567 176.600 -0.128 0.000 1.033 382 K CA 0.702 56.858 56.287 -0.217 0.000 1.021 382 K CB 0.004 32.285 32.500 -0.365 0.000 0.808 382 K HN 0.864 nan 8.250 nan 0.000 0.505 383 A N 0.953 123.710 122.820 -0.105 0.000 2.310 383 A HA 0.338 4.658 4.320 -0.000 0.000 0.260 383 A C -0.322 177.116 177.584 -0.243 0.000 1.112 383 A CA -0.123 51.804 52.037 -0.184 0.000 0.804 383 A CB 0.370 19.051 19.000 -0.531 0.000 1.081 383 A HN 0.258 nan 8.150 nan 0.000 0.499 384 R N 0.032 120.411 120.500 -0.202 0.000 2.832 384 R HA 0.386 4.726 4.340 -0.000 0.000 0.271 384 R C -0.442 175.872 176.300 0.024 0.000 0.996 384 R CA -1.028 55.032 56.100 -0.067 0.000 0.977 384 R CB 1.339 31.632 30.300 -0.012 0.000 1.168 384 R HN 0.654 nan 8.270 nan 0.000 0.482 385 K N 1.510 121.969 120.400 0.099 0.000 2.149 385 K HA 0.087 4.407 4.320 -0.000 0.000 0.245 385 K C 0.861 177.521 176.600 0.100 0.000 1.024 385 K CA -0.415 55.962 56.287 0.150 0.000 0.899 385 K CB 0.460 33.024 32.500 0.107 0.000 1.038 385 K HN 0.323 nan 8.250 nan 0.000 0.496 386 K N 1.381 121.834 120.400 0.088 0.000 2.218 386 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 386 K C 1.332 177.957 176.600 0.042 0.000 1.046 386 K CA 1.533 57.856 56.287 0.059 0.000 0.933 386 K CB -0.390 32.135 32.500 0.042 0.000 0.728 386 K HN 0.623 nan 8.250 nan 0.000 0.454 387 N N -0.856 117.867 118.700 0.039 0.000 2.336 387 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 387 N C 1.057 176.582 175.510 0.025 0.000 1.113 387 N CA 1.001 54.067 53.050 0.028 0.000 0.858 387 N CB 0.505 39.006 38.487 0.024 0.000 0.970 387 N HN 0.206 nan 8.380 nan 0.000 0.471 388 G N -0.375 108.443 108.800 0.030 0.000 2.195 388 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 388 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 388 G C -0.629 174.283 174.900 0.020 0.000 0.990 388 G CA 0.009 45.122 45.100 0.022 0.000 0.639 388 G HN 0.413 nan 8.290 nan 0.000 0.514 389 D N 2.787 123.203 120.400 0.026 0.000 2.423 389 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 389 D C -1.746 174.570 176.300 0.027 0.000 1.142 389 D CA -0.514 53.502 54.000 0.026 0.000 0.884 389 D CB 0.941 41.760 40.800 0.032 0.000 1.199 389 D HN 0.225 nan 8.370 nan 0.000 0.438 390 P HA -0.067 nan 4.420 nan 0.000 0.266 390 P C 0.190 177.512 177.300 0.038 0.000 1.195 390 P CA -0.404 62.703 63.100 0.013 0.000 0.768 390 P CB 0.505 32.209 31.700 0.007 0.000 0.838 391 C N 3.621 122.943 119.300 0.037 0.000 2.644 391 C HA 0.177 4.637 4.460 -0.000 0.000 0.417 391 C C 2.079 177.122 174.990 0.088 0.000 1.304 391 C CA 0.717 59.801 59.018 0.112 0.000 2.035 391 C CB -0.848 26.985 27.740 0.155 0.000 2.673 391 C HN 0.762 nan 8.230 nan 0.000 0.602 392 T N 2.148 116.768 114.554 0.110 0.000 3.069 392 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 392 T C 0.472 175.229 174.700 0.096 0.000 1.053 392 T CA 0.048 62.197 62.100 0.081 0.000 0.964 392 T CB -0.080 68.829 68.868 0.069 0.000 1.005 392 T HN 0.808 nan 8.240 nan 0.000 0.532 393 Q N 1.973 121.856 119.800 0.138 0.000 2.330 393 Q HA 0.157 4.497 4.340 -0.000 0.000 0.279 393 Q C 0.201 176.245 176.000 0.073 0.000 1.024 393 Q CA 0.070 55.947 55.803 0.124 0.000 0.900 393 Q CB 0.855 29.674 28.738 0.135 0.000 1.221 393 Q HN 0.561 nan 8.270 nan 0.000 0.396 394 M N 2.262 121.904 119.600 0.070 0.000 2.243 394 M HA 0.299 4.779 4.480 -0.000 0.000 0.341 394 M C -1.111 175.195 176.300 0.010 0.000 1.130 394 M CA 0.020 55.346 55.300 0.044 0.000 1.162 394 M CB 0.730 33.376 32.600 0.075 0.000 1.497 394 M HN 0.388 nan 8.290 nan 0.000 0.456 395 V N 3.676 123.583 119.914 -0.011 0.000 3.087 395 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 395 V C -0.877 175.195 176.094 -0.037 0.000 1.187 395 V CA -0.991 61.293 62.300 -0.027 0.000 0.999 395 V CB 2.429 34.232 31.823 -0.033 0.000 1.049 395 V HN 0.959 nan 8.190 nan 0.000 0.431 396 N N 3.765 122.442 118.700 -0.038 0.000 2.558 396 N HA 0.157 4.897 4.740 -0.000 0.000 0.233 396 N C 0.617 176.102 175.510 -0.041 0.000 1.038 396 N CA -0.394 52.631 53.050 -0.042 0.000 0.934 396 N CB 1.292 39.756 38.487 -0.038 0.000 1.175 396 N HN 0.525 nan 8.380 nan 0.000 0.512 397 L N 3.438 124.630 121.223 -0.050 0.000 2.189 397 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 397 L C 1.823 178.670 176.870 -0.039 0.000 1.097 397 L CA 1.258 56.066 54.840 -0.053 0.000 0.764 397 L CB -1.123 40.902 42.059 -0.058 0.000 0.900 397 L HN 0.580 nan 8.230 nan 0.000 0.436 398 N N -1.285 117.396 118.700 -0.032 0.000 2.416 398 N HA -0.099 4.641 4.740 -0.000 0.000 0.177 398 N C 1.221 176.725 175.510 -0.011 0.000 1.036 398 N CA 0.810 53.849 53.050 -0.019 0.000 0.901 398 N CB 0.250 38.725 38.487 -0.020 0.000 0.976 398 N HN 0.274 nan 8.380 nan 0.000 0.444 399 D N -1.490 118.903 120.400 -0.012 0.000 2.615 399 D HA 0.185 4.825 4.640 -0.000 0.000 0.259 399 D C -0.321 175.986 176.300 0.012 0.000 0.999 399 D CA 0.351 54.350 54.000 -0.002 0.000 0.938 399 D CB 0.383 41.178 40.800 -0.007 0.000 1.121 399 D HN 0.074 nan 8.370 nan 0.000 0.487 400 C N 0.830 120.135 119.300 0.008 0.000 2.931 400 C HA 0.211 4.671 4.460 -0.000 0.000 0.370 400 C C 0.383 175.368 174.990 -0.008 0.000 1.071 400 C CA -0.527 58.513 59.018 0.035 0.000 1.266 400 C CB 1.046 28.829 27.740 0.072 0.000 1.691 400 C HN 0.160 nan 8.230 nan 0.000 0.511 401 E N 1.919 122.077 120.200 -0.069 0.000 2.502 401 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 401 E C -0.942 175.423 176.600 -0.392 0.000 1.062 401 E CA 0.743 56.994 56.400 -0.248 0.000 0.867 401 E CB 0.290 29.768 29.700 -0.370 0.000 0.888 401 E HN 0.647 nan 8.360 nan 0.000 0.510 402 Y N 0.002 120.309 120.300 0.013 0.000 2.409 402 Y HA 0.181 4.731 4.550 0.000 0.000 0.343 402 Y C 0.637 176.551 175.900 0.024 0.000 0.973 402 Y CA -1.744 56.379 58.100 0.037 0.000 1.064 402 Y CB 0.754 39.252 38.460 0.065 0.000 1.207 402 Y HN 0.033 nan 8.280 nan 0.000 0.452 403 C N 1.915 121.330 119.300 0.191 0.000 2.705 403 C HA 0.071 4.531 4.460 -0.000 0.000 0.348 403 C C 1.921 176.873 174.990 -0.062 0.000 1.386 403 C CA -0.258 58.770 59.018 0.017 0.000 2.361 403 C CB 0.348 28.068 27.740 -0.035 0.000 2.486 403 C HN 1.055 nan 8.230 nan 0.000 0.728 404 Q N 0.970 120.610 119.800 -0.267 0.000 2.062 404 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 404 Q C 1.851 177.758 176.000 -0.156 0.000 0.996 404 Q CA 2.249 57.902 55.803 -0.249 0.000 0.859 404 Q CB -0.987 27.564 28.738 -0.312 0.000 0.920 404 Q HN 0.927 nan 8.270 nan 0.000 0.415 405 Y N 0.776 121.057 120.300 -0.032 0.000 2.181 405 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 405 Y C 2.157 177.952 175.900 -0.175 0.000 1.146 405 Y CA 1.444 59.458 58.100 -0.143 0.000 1.164 405 Y CB -1.037 37.266 38.460 -0.262 0.000 0.982 405 Y HN 0.352 nan 8.280 nan 0.000 0.515 406 H N -1.578 117.590 119.070 0.164 0.000 2.512 406 H HA 0.030 4.586 4.556 0.000 0.000 0.279 406 H C 2.127 177.440 175.328 -0.026 0.000 0.999 406 H CA 0.709 56.816 56.048 0.098 0.000 1.283 406 H CB 0.102 29.971 29.762 0.179 0.000 1.421 406 H HN 0.096 nan 8.280 nan 0.000 0.554 407 V N 0.408 120.379 119.914 0.096 0.000 2.323 407 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 407 V C 2.145 178.262 176.094 0.038 0.000 1.041 407 V CA 1.539 63.849 62.300 0.018 0.000 1.025 407 V CB -0.374 31.480 31.823 0.052 0.000 0.656 407 V HN 0.319 nan 8.190 nan 0.000 0.451 408 Q N 0.136 119.960 119.800 0.039 0.000 2.268 408 Q HA -0.280 4.060 4.340 -0.000 0.000 0.213 408 Q C 2.083 178.140 176.000 0.096 0.000 0.995 408 Q CA 2.426 58.257 55.803 0.047 0.000 0.901 408 Q CB -0.495 28.267 28.738 0.039 0.000 0.921 408 Q HN 0.709 nan 8.270 nan 0.000 0.421 409 A N -1.166 121.692 122.820 0.063 0.000 1.997 409 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 409 A C 1.836 179.418 177.584 -0.003 0.000 1.178 409 A CA 0.422 52.487 52.037 0.047 0.000 0.698 409 A CB -0.036 18.999 19.000 0.057 0.000 0.842 409 A HN 0.195 nan 8.150 nan 0.000 0.458 410 Q N -1.217 118.536 119.800 -0.078 0.000 2.119 410 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 410 Q C 1.861 177.838 176.000 -0.037 0.000 0.972 410 Q CA 1.734 57.443 55.803 -0.158 0.000 0.847 410 Q CB -0.533 27.964 28.738 -0.402 0.000 0.903 410 Q HN 0.859 nan 8.270 nan 0.000 0.433 411 Y N 1.862 122.114 120.300 -0.080 0.000 2.181 411 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 411 Y C 1.350 177.231 175.900 -0.031 0.000 1.146 411 Y CA 1.451 59.526 58.100 -0.042 0.000 1.164 411 Y CB 0.025 38.470 38.460 -0.025 0.000 0.982 411 Y HN -0.073 nan 8.280 nan 0.000 0.515 412 K N 1.062 121.485 120.400 0.037 0.000 2.632 412 K HA 0.001 4.321 4.320 -0.000 0.000 0.196 412 K C -0.200 176.344 176.600 -0.094 0.000 1.023 412 K CA 0.339 56.592 56.287 -0.057 0.000 1.098 412 K CB 0.002 32.537 32.500 0.058 0.000 0.862 412 K HN 0.149 nan 8.250 nan 0.000 0.504 413 K N 0.000 120.327 120.400 -0.122 0.000 2.780 413 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 413 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 413 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543